methyl 1-(2-hydroxyethyl)-4-[(2-naphthalen-2-yl-1,3-dioxoisoindol-5-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate

C26H21N3O6 — CID 168563165

IUPACmethyl 1-(2-hydroxyethyl)-4-[(2-naphthalen-2-yl-1,3-dioxoisoindol-5-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc3c(c2)C(=O)N(c2ccc4ccccc4c2)C3=O)C(=O)N(CCO)C1
InChIInChI=1S/C26H21N3O6/c1-35-26(34)21-14-28(10-11-30)25(33)22(21)27-17-7-9-19-20(13-17)24(32)29(23(19)31)18-8-6-15-4-2-3-5-16(15)12-18/h2-9,12-13,27,30H,10-11,14H2,1H3
InChIKeyGORXERAVHDFCBQ-UHFFFAOYSA-N
MW471.47 g/mol
LogP2.31
Rot. Bonds6

About methyl 1-(2-hydroxyethyl)-4-[(2-naphthalen-2-yl-1,3-dioxoisoindol-5-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate

methyl 1-(2-hydroxyethyl)-4-[(2-naphthalen-2-yl-1,3-dioxoisoindol-5-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168563165) has the molecular formula C26H21N3O6 and a molecular weight of 471.47 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-4-[(2-naphthalen-2-yl-1,3-dioxoisoindol-5-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-4-[(2-naphthalen-2-yl-1,3-dioxoisoindol-5-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168563165
Molecular FormulaC26H21N3O6
Molecular Weight471.47 g/mol
Exact Mass471.14
IUPAC Namemethyl 1-(2-hydroxyethyl)-4-[(2-naphthalen-2-yl-1,3-dioxoisoindol-5-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc3c(c2)C(=O)N(c2ccc4ccccc4c2)C3=O)C(=O)N(CCO)C1
InChIInChI=1S/C26H21N3O6/c1-35-26(34)21-14-28(10-11-30)25(33)22(21)27-17-7-9-19-20(13-17)24(32)29(23(19)31)18-8-6-15-4-2-3-5-16(15)12-18/h2-9,12-13,27,30H,10-11,14H2,1H3
InChIKeyGORXERAVHDFCBQ-UHFFFAOYSA-N
XLogP2.31
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(2-hydroxyethyl)-4-[4-(2-methylphenyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565428
methyl 4-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564426
methyl 4-(3,4-dimethoxyanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560924
methyl 4-(3,4-dibromoanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563561
methyl 1-(2-hydroxyethyl)-4-[(2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562567
methyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-phenylbenzotriazol-5-yl)amino]-2H-pyrrole-3-carboxylate
CID 168561771
methyl 4-[4-(benzylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565802
methyl 4-(4-fluoro-3-methylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560909
methyl 1-(2-hydroxyethyl)-4-[3-[(4-methoxyphenyl)carbamoyl]anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561339
2-(carboxymethyl)-5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]benzoic acid
CID 168562371
methyl 1-(2-hydroxyethyl)-4-[4-(2-methylbenzimidazol-1-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565064
methyl 1-(2-hydroxyethyl)-4-[4-(3-methoxyphenoxy)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561350

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-4-[(2-naphthalen-2-yl-1,3-dioxoisoindol-5-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-4-[(2-naphthalen-2-yl-1,3-dioxoisoindol-5-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate (CID 168563165) is methyl 1-(2-hydroxyethyl)-4-[(2-naphthalen-2-yl-1,3-dioxoisoindol-5-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-4-[(2-naphthalen-2-yl-1,3-dioxoisoindol-5-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-4-[(2-naphthalen-2-yl-1,3-dioxoisoindol-5-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc3c(c2)C(=O)N(c2ccc4ccccc4c2)C3=O)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-4-[(2-naphthalen-2-yl-1,3-dioxoisoindol-5-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is GORXERAVHDFCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O6/c1-35-26(34)21-14-28(10-11-30)25(33)22(21)27-17-7-9-19-20(13-17)24(32)29(23(19)31)18-8-6-15-4-2-3-5-16(15)12-18/h2-9,12-13,27,30H,10-11,14H2,1H3.
What are the key properties of methyl 1-(2-hydroxyethyl)-4-[(2-naphthalen-2-yl-1,3-dioxoisoindol-5-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-4-[(2-naphthalen-2-yl-1,3-dioxoisoindol-5-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 471.47 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-4-[(2-naphthalen-2-yl-1,3-dioxoisoindol-5-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168563165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).